Stability of uncommon interstitial clusters in Fe

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Abstract

We present empirical potential and Density Functional Theory calculations on self-interstitial clusters in Fe with non-standard configuration which are characterized by non-parallel dumbbells and di-interstitials consisting of three atoms sharing one lattice site. Both types of clusters lie on {111} planes and can be combined into larger clusters. Both empirical potential and Density Functional Theory calculations indicate that the formation energies of these alternative structures are not much higher than or as high as those of the standard interstitial clustermost stable configurations. The interstitial clusters were observed to remain in these The alternative cluster configurationss proved stable for substantial periods of time during empirical- potential molecular dynamics simulations. They will therefore impact interstitial cluster migration significantly, in that clusters will be trapped in these energy minima for substantial periods of time. The transformation mechanism betweenof these alternative configurationlusters to and the standard oneconfigurations is discussed.

Details

Original languageEnglish
Title of host publicationProceedings of the Joint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
Place of PublicationLaGrange Park, IL, United States
Publication statusPublished - Apr 2007
EventJoint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications - Monterey, CA, United States
Duration: 15 Apr 200719 Apr 2007

Conference

ConferenceJoint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
CountryUnited States
CityMonterey, CA
Period2007-04-152007-04-19

Keywords

  • simulation, radiation damage, Fe, self-interstitial clusters

ID: 151705